CID 64777796

1341649-33-9

Structural Information

Molecular Formula
C9H13N3O3
SMILES
CC(CC(=O)O)N1C=CC(=N1)C(=O)NC
InChI
InChI=1S/C9H13N3O3/c1-6(5-8(13)14)12-4-3-7(11-12)9(15)10-2/h3-4,6H,5H2,1-2H3,(H,10,15)(H,13,14)
InChIKey
BFJWXRLPCCBLCU-UHFFFAOYSA-N
Compound name
3-[3-(methylcarbamoyl)pyrazol-1-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.09569 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.102966 146.6
[M+Na]+ 234.084908 153.1
[M-H]- 210.088414 146.5
[M+NH4]+ 229.129513 163.2
[M+K]+ 250.058848 152.2
[M+H-H2O]+ 194.092950 139.3
[M+HCOO]- 256.093891 166.9
[M+CH3COO]- 270.109541 186.6
[M+Na-2H]- 232.070356 148.0
[M]+ 211.09514142 146.8
[M]- 211.09623858 146.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.